Detailed information for compound 994920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 290.319 | Formula: C17H14N4O
  • H donors: 1 H acceptors: 4 LogP: 1.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(n1)NC(=O)c1ccc(nc1)c1cccnc1
  • InChi: 1S/C17H14N4O/c1-12-4-2-6-16(20-12)21-17(22)14-7-8-15(19-11-14)13-5-3-9-18-10-13/h2-11H,1H3,(H,20,21,22)
  • InChiKey: KPQQVSZUIBYUBT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Metabotropic glutamate receptor 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis thioredoxin glutathione reductase 0.0119 0.2574 1
Treponema pallidum NADH oxidase 0.0041 0.0312 0.5
Trypanosoma brucei trypanothione reductase 0.0118 0.2529 1
Loa Loa (eye worm) glutathione reductase 0.0118 0.2529 1
Plasmodium vivax glutathione reductase, putative 0.0118 0.2529 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0739 0.0441
Leishmania major trypanothione reductase 0.0118 0.2529 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0041 0.0312 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0317 0.0022
Plasmodium falciparum thioredoxin reductase 0.0118 0.2529 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0268 0.6874 0.8837
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0871 0.2473
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0871 0.2473
Loa Loa (eye worm) thioredoxin reductase 0.0118 0.2529 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0413 0.1634
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0118 0.2529 0.2985
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0546 0.2158
Loa Loa (eye worm) hypothetical protein 0.006 0.0871 0.1642
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0298 0.7738 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0268 0.6874 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0041 0.0312 0.5
Plasmodium falciparum glutathione reductase 0.0118 0.2529 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0317 0.0022
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0041 0.0312 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0041 0.0312 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0298 0.7738 1
Trypanosoma cruzi trypanothione reductase, putative 0.0118 0.2529 1
Brugia malayi Thioredoxin reductase 0.0118 0.2529 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0298 0.7738 1
Mycobacterium tuberculosis Probable reductase 0.0268 0.6874 0.8837
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0268 0.6874 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0298 0.7738 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0268 0.6874 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.0041 0.0312 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0041 0.0312 0.5
Brugia malayi glutathione reductase 0.0118 0.2529 1
Toxoplasma gondii thioredoxin reductase 0.0118 0.2529 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0041 0.0312 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0118 0.2529 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0041 0.0312 0.1234
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0268 0.6874 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0041 0.0312 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0119 0.2574 1
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0317 0.0005
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0041 0.0312 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3000 nM Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay ChEMBL. 19445453
Inhibition (functional) > 70 % Antagonist activity at cloned mGluR5 expressed in CHO cells co-transfected with chimeric G protein Gqi9 assessed as inhibition of glutamate-induced intracellular inositol phosphate accumulation at 10 uM by phosphoinositide hydrolysis assay ChEMBL. 19445453
Inhibition (functional) < 70 % Antagonist activity at cloned mGluR1 expressed in CHO cells co-transfected with chimeric G protein Gqi9 assessed as inhibition of glutamate-induced intracellular inositol phosphate accumulation at 10 uM by phosphoinositide hydrolysis assay ChEMBL. 19445453
Inhibition (functional) < 70 % Antagonist activity at cloned mGluR6 expressed in CHO cells co-transfected with chimeric G protein Gqi9 assessed as inhibition of glutamate-induced intracellular inositol phosphate accumulation at 10 uM by phosphoinositide hydrolysis assay ChEMBL. 19445453
Ki (binding) = 2480 nM Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting ChEMBL. 19445453

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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